iprobenfos_CONF340_water

Title:	iprobenfos_CONF340_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398068
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H21O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
iprobenfos_CONF340_water
S	0.243281	1.300158	1.898609
P	1.083762	-0.327073	0.934319
O	1.571084	0.135945	-0.511263
O	-0.175652	-1.238394	0.606386
O	2.129159	-0.920097	1.806251
C	2.948558	0.517054	-0.789687
C	-0.212933	-2.291010	-0.399403
C	-0.634727	2.191329	0.553703
C	3.124158	0.399455	-2.285593
C	3.223801	1.911777	-0.271941
C	0.987504	-3.210828	-0.312879
C	-1.512568	-3.028624	-0.172461
C	-1.722037	1.410115	-0.114821
C	-2.862264	1.026421	0.588102
C	-1.609687	1.067157	-1.457830
C	-3.873873	0.321490	-0.043874
C	-2.622698	0.359056	-2.093058
C	-3.757314	-0.014100	-1.388445
H	3.605518	-0.199347	-0.291477
H	-0.236144	-1.803775	-1.377194
H	0.101999	2.548417	-0.163977
H	-1.039659	3.065501	1.066168
H	4.154750	0.636487	-2.548860
H	2.917387	-0.613474	-2.631996
H	2.471521	1.092446	-2.818948
H	4.242528	2.199545	-0.532557
H	3.136347	1.970579	0.813045
H	2.543811	2.640060	-0.716825
H	0.857666	-4.022875	-1.028396
H	1.922162	-2.710627	-0.566360
H	1.081505	-3.653023	0.679143
H	-1.650071	-3.771438	-0.957676
H	-2.367639	-2.352675	-0.200614
H	-1.509494	-3.548619	0.786338
H	-2.959252	1.281333	1.636749
H	-0.727351	1.359204	-2.014128
H	-4.757323	0.034249	0.511318
H	-2.522639	0.100385	-3.139151
H	-4.547394	-0.565046	-1.881228

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	2.069817
S1	C8	1.836806
P2	O4	1.588764
P2	O5	1.484856
P2	O3	1.594232
O3	C6	1.456090
O4	C7	1.456366
C6	C9	1.510761
C6	C10	1.512968
C6	H19	1.092264
C7	C12	1.511499
C7	H20	1.092709
C7	C11	1.514794
C8	H22	1.091223
C8	C13	1.496483
C8	H21	1.088734
C9	H23	1.089777
C9	H25	1.091164
C9	H24	1.090309
C10	H26	1.090200
C10	H27	1.090092
C10	H28	1.091194
C11	H31	1.090174
C11	H30	1.089972
C11	H29	1.090066
C12	H34	1.090734
C12	H33	1.090342
C12	H32	1.089606
C13	C15	1.390653
C13	C14	1.393355
C14	C16	1.385523
C14	H35	1.083535
C15	H36	1.083179
C15	C17	1.389645
C16	H37	1.082234
C16	C18	1.390711
C17	H38	1.082235
C17	C18	1.386751
C18	H39	1.081944

Solvation input


CPCM Dielectric	-0.03588545Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1473.47957476	Eh
Nuclear Repulsion	1794.22377655	Eh
Electronic Energy	-3267.70335131	Eh
One Electron Energy	-5590.57111305	Eh
Two Electron Energy	2322.86776174	Eh
Potential Energy	-2942.10725845	Eh
Kinetic Energy	1468.62768369	Eh
Virial Ratio	2.00330369
Dispersion correction	-0.022847964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.49471	-4.12716	-0.63245
y	-5.74664	6.38364	0.63700
z	-15.70422	13.07299	-2.63123
μ [Debye]			7.06652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.47957476	Eh
Final Single Point Energy	-1473.50242273
CPCM Dielectric	-0.03588545	Eh
Nuclear Repulsion	1794.22377655	Eh
Dispersion correction	-0.022847964	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License